3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid

C18H25NO3 — CID 83963944

IUPAC3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid
SMILESCCCCc1c(C)n(CCCO)c2cc(C(=O)O)c(C)cc12
InChIInChI=1S/C18H25NO3/c1-4-5-7-14-13(3)19(8-6-9-20)17-11-15(18(21)22)12(2)10-16(14)17/h10-11,20H,4-9H2,1-3H3,(H,21,22)
InChIKeyQFWXGTGZIRQZJE-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.68
Rot. Bonds7

About 3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid

3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid (PubChem CID 83963944) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid
PubChem CID83963944
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid
SMILESCCCCc1c(C)n(CCCO)c2cc(C(=O)O)c(C)cc12
InChIInChI=1S/C18H25NO3/c1-4-5-7-14-13(3)19(8-6-9-20)17-11-15(18(21)22)12(2)10-16(14)17/h10-11,20H,4-9H2,1-3H3,(H,21,22)
InChIKeyQFWXGTGZIRQZJE-UHFFFAOYSA-N
XLogP3.68
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1,3-dibutyl-2-methylindole-5-carboxylic acid
CID 83944299
1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid
CID 83964551
1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
CID 83964347
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83944682
5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid
CID 83963755
3-butyl-5-ethyl-1-(2-hydroxyethyl)-2-methylindole-7-carboxylic acid
CID 83964499
3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid
CID 83963529
3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
CID 83947015
3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid
CID 83963392
1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid
CID 83944551
3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
CID 83947017
1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963953

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid?
The IUPAC name of 3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid (CID 83963944) is 3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid.
What is the SMILES notation for 3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid?
The canonical SMILES for 3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid is CCCCc1c(C)n(CCCO)c2cc(C(=O)O)c(C)cc12.
What is the InChIKey of 3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid?
The InChIKey is QFWXGTGZIRQZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-5-7-14-13(3)19(8-6-9-20)17-11-15(18(21)22)12(2)10-16(14)17/h10-11,20H,4-9H2,1-3H3,(H,21,22).
What are the key properties of 3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid?
3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid is sourced from PubChem (CID 83963944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).